methyl 5-[(2,3-difluorophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 422152
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: c1(nn2c(c1)CN(Cc1c(c(F)ccc1)F)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1cccc(c1F)F
• InChI: InChI=1S/C16H17F2N3O2/c1-23-16(22)14-8-12-10-20(6-3-7-21(12)19-14)9-11-4-2-5-13(17)15(11)18/h2,4-5,8H,3,6-7,9-10H2,1H3
• InChIKey: MXEBTZQUKPAWPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,3-difluorophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[(2,3-difluorophenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(2,3-difluorobenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6698236
• LogD (pH = 7.4): 2.1462505
• Log P: 2.350143
• 摩尔折射率: 92.9767 cm^3
• 极化性: 30.513964 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.67
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4